Pinned Repositories
aenet
Atomic interaction potentials based on artificial neural networks
ase
Qsnake package for ASE
cgcnn
Crystal graph convolutional neural networks for predicting material properties.
chemml
ChemML is a machine learning and informatics program suite for the chemical and materials sciences.
chemreps
Implementation of various machine learning representations for molecules
coulomb-matrix
A tool to generate Coulomb matrices from molecules formatted in SMILES.
coulomb_matrix
A Python based code to construct a Sorted Coulomb matrix from Smile strings (CSV input) of molecules . An optional scikit-learn is invoked at the end of the script to classify molecules using SVM.
critic2
Analysis of quantum chemical interactions in molecules and solids.
dftd4
A Generally Applicable Atomic-Charge Dependent London Dispersion Correction
xyz2POSCAR
This script converts the xyz format files into POSCAR for VASP calculation
lqcata's Repositories
lqcata/xyz2POSCAR
This script converts the xyz format files into POSCAR for VASP calculation
lqcata/aenet
Atomic interaction potentials based on artificial neural networks
lqcata/ase
Qsnake package for ASE
lqcata/cgcnn
Crystal graph convolutional neural networks for predicting material properties.
lqcata/chemml
ChemML is a machine learning and informatics program suite for the chemical and materials sciences.
lqcata/chemreps
Implementation of various machine learning representations for molecules
lqcata/coulomb-matrix
A tool to generate Coulomb matrices from molecules formatted in SMILES.
lqcata/coulomb_matrix
A Python based code to construct a Sorted Coulomb matrix from Smile strings (CSV input) of molecules . An optional scikit-learn is invoked at the end of the script to classify molecules using SVM.
lqcata/critic2
Analysis of quantum chemical interactions in molecules and solids.
lqcata/dftd4
A Generally Applicable Atomic-Charge Dependent London Dispersion Correction
lqcata/dire2cart
This script is used for converting POSCAR from Direct coordinations into Cartesian Coordinations
lqcata/dscribe
DScribe is a python package for creating machine learning descriptors for atomistic systems.
lqcata/eulerangles
simplify the handling of large sets of Euler angles in Python
lqcata/machine-learning-book
Code Repository for Machine Learning with PyTorch and Scikit-Learn
lqcata/n2p2
n2p2 - A Neural Network Potential Package
lqcata/pyFDMNES
python wrapper for fdmnes data input/output
lqcata/pyFitIt
Python implementation of FitIt software to fit X-ray absorption near edge structure (XANES) extended with additional features.
lqcata/pyxas
GUI for 2D XANES fitting
lqcata/rexgen_direct
Template-free prediction of organic reaction outcomes
lqcata/rst2pdf
Use a text editor. Make a PDF.
lqcata/trixs
Toyota Research Institute X-ray Spectroscopy. Tools for machine learning of XANES.
lqcata/XANES
A practical guide on how to use FDMNES software to do XANES
lqcata/xyz2mol
Converts and xyz file to an RDKit mol object